((3S,4S)-1-(7-chloro-3-(difluoromethyl)-8-fluoroquinolin-4-yl)-3-methylpiperidin-4-yl)(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methanone

ID: ALA4554958

Chembl Id: CHEMBL4554958

PubChem CID: 134276112

Max Phase: Preclinical

Molecular Formula: C23H21ClF6N6O

Molecular Weight: 546.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1CN(c2c(C(F)F)cnc3c(F)c(Cl)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1

Standard InChI:  InChI=1S/C23H21ClF6N6O/c1-11-9-34(19-13-2-3-15(24)17(25)18(13)31-8-14(19)20(26)27)5-4-12(11)21(37)35-6-7-36-16(10-35)32-33-22(36)23(28,29)30/h2-3,8,11-12,20H,4-7,9-10H2,1H3/t11-,12+/m1/s1

Standard InChI Key:  DKXBXGRHAQFNCQ-NEPJUHHUSA-N

Alternative Forms

1. Parent:

   

   ALA4554958

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 546.90

Molecular Weight (Monoisotopic): 546.1370

AlogP: 5.08

#Rotatable Bonds: 3

Polar Surface Area: 67.15

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.15

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.43

Np Likeness Score: -1.27

References

1.  (2018)  Compounds useful for altering the levels of bile acids for the treatment of diabetes and cardiometabolic disease, 

Source

Source(1):

• Patent Bioactivity Data